2,3-Pentanedione
- Formula: C5H8O2
- Molecular weight: 100.1158
- IUPAC Standard InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
- CAS Registry Number: 600-14-6
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Other names: Acetylpropionyl; 2,3-Pentadione; CH3C(O)C(O)C2H5; Pentan-2,3-dione; Pentane-2,3-dione; 2,3-Pentandione
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Normal alkane RI, polar column, custom temperature program
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | DB-Wax | DB-Wax | Supelcowax-10 |
Column length (m) | 30. | 30. | 30. | 30. | 50. |
Carrier gas | Hydrogen | Hydrogen | Helium | Helium | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.50 | 0.50 | 0.25 | 0.25 |
Program | 35 0C (9 min) 5 0C/min -> 80 0C 1 0C/min -> 100 0C 16 0C/min -> 210 0C (20 min) | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (20 min) | 40 0C (5 min) 4 0C/min -> 100 0C 6 0C/min -> 220 0C (40 min) | not specified | 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min) |
I | 1055. | 1054. | 1054. | 1040. | 1074. |
Reference | Sampaio, Garruti, et al., 2011 | San-Juan, Petka, et al., 2010 | Ferreira, Juan, et al., 2009 | Rochat, Egger, et al., 2009 | Soria, Martinez-Castro, et al., 2009 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | Supelcowax 10 | Supelcowax 10 | Supelcowax-10 | Supelcowax-10 | DB-Wax |
Column length (m) | 50. | 50. | 30. | 30. | 30. |
Carrier gas | Helium | Helium | He | He | Hydrogen |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | 0.25 |
Program | 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min) | 45 0C (15 min) 3 0C/min -> 75 0C 5 0C/min -> 180 0C (10 min) | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) | 35C(8min) => 6C/min => 60C => 4C/min => 160C => 20C/min => 200C(1min) | 44 0C 3 0C/min -> 170 0C 8 0C/min -> 250 0C |
I | 1074. | 1074. | 1069. | 1071. | 1062. |
Reference | Soria, Martinez-Castro, et al., 2008 | Soria, Martinez-Castro, et al., 2008 | Berard, Bianchi, et al., 2007 | Berard, Bianchi, et al., 2007 | Gonzalez-Rios, Suarez-Quiroz, et al., 2007 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | HP-Innowax | HP-Innowax | Supelcowax-10 | Innowax |
Column length (m) | 30. | 60. | 60. | 60. | |
Carrier gas | Hydrogen | Helium | Helium | He | |
Substrate | |||||
Column diameter (mm) | 0.25 | 0.32 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.25 | 0.25 | |
Program | not specified | 40 0C (5 min) 4 0C/min -> 60 0C (5 min) 8 0C/min -> 250 0C (3 min) | not specified | 35C(3min) => 5C/min => 110C => 10C/min => 240C (10min) | not specified |
I | 1053. | 1056. | 1056. | 1034. | 1056. |
Reference | Gonzalez-Rios, Suarez-Quiroz, et al., 2007 | Viegas and Bassoli, 2007 | Viegas and Bassoli, 2007 | Kourkoutas, Bosnea, et al., 2006 | Antoniotti, Alezra, et al., 2004 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | FFAP | DB-Wax | DB-Wax | Carbowax 20M | CP-Wax 52CB |
Column length (m) | 30. | 60. | 30. | 50. | |
Carrier gas | He | Helium | He | ||
Substrate | |||||
Column diameter (mm) | 0.32 | 0.25 | 0.32 | 0.32 | |
Phase thickness (μm) | 0.25 | 0.25 | 0.5 | 1.2 | |
Program | 35C(1min) => 60C/min => 60C => 6C/min => 230C | 60 0C (3 min) 2 0C/min -> 150 0C 4 0C/min -> 200 0C | 40C => 1C/min => 57C => 15C/min => 230C (5min) | not specified | 40C(10min) => 3C/min => 190C => 10C/min => 250C(5min) |
I | 1062. | 1054. | 1062. | 1044. | 1068. |
Reference | Didzbalis, Ritter, et al., 2004 | Kim. J.H., Ahn, et al., 2004 | le Pape, Grua-Priol, et al., 2004 | Vinogradov, 2004 | Muresan, Eillebrecht, et al., 2000 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|---|
Active phase | DB-Wax | DB-Wax | FFAP | Supelcowax-10 | CP-Wax 52CB |
Column length (m) | 60. | 30. | 25. | 30. | 50. |
Carrier gas | He | He | He | He | |
Substrate | |||||
Column diameter (mm) | 0.32 | 0.32 | 0.32 | 0.32 | 0.32 |
Phase thickness (μm) | 0.5 | 0.5 | 0.25 | 0.25 | 1.5 |
Program | 50C(6min) => 1C/min => 130C => 10C/min => 240C (15min) | 50C(5min) => 1C/min => 80C => 10C/min => 250C | 35C(2min) => 40C/min => 60C(2min) => 6C/min => 230C | 50C(2min) => 7C/min => 140C => 17.5C/min => 230C | 40C => 2C/min => 150C => 10C/min => 250C |
I | 1061. | 1056. | 1054. | 1044. | 1047. |
Reference | Piveteau, le Guen, et al., 2000 | Piveteau, le Guen, et al., 2000 | Zehentbauer and Grosch, 1998 | Chang, Seitz, et al., 1995 | Luning, de Rijk, et al., 1994 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
Column type | Capillary | Capillary | Capillary | Capillary |
---|---|---|---|---|
Active phase | CP-Wax 52CB | DB-Wax | FFAP | Carbowax 20M |
Column length (m) | 50. | 30. | ||
Carrier gas | He | |||
Substrate | ||||
Column diameter (mm) | 0.32 | 0.25 | ||
Phase thickness (μm) | 1.5 | 0.5 | ||
Program | 40C => 2C/min => 150C => 10C/min => 250C | 35C => 40C/min => 50C(2min) => 6C/min => 200C | not specified | not specified |
I | 1047. | 1026. | 1060. | 1044. |
Reference | Luning, de Rijk, et al., 1994 | Milo and Grosch, 1993 | Blank, Sen, et al., 1992 | Ramsey and Flanagan, 1982 |
Comment | MSDC-RI | MSDC-RI | MSDC-RI | MSDC-RI |
References
Go To: Top, Normal alkane RI, polar column, custom temperature program, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Sampaio, Garruti, et al., 2011
Sampaio, K.S.; Garruti, D.S.; Franco, M.R.B.; Janzantti, N.S.; Da Silva, M.A.AP.,
Aroma volatiles recovered in the water phase of cashew apple (Anacardium occidentale L.) juice during concentration,
J. Sci. Food Agric., 2011, 91, 10, 1801-1809, https://doi.org/10.1002/jsfa.4385
. [all data]
San-Juan, Petka, et al., 2010
San-Juan, F.; Petka, J.; Cacho, J.; Ferreira, V.; Escudero, A.,
Producing headspace extracts for the gas chromatography - olphactometric evaluation of wine aroma,
Food Chemistry, 2010, 123, 1, 188-195, https://doi.org/10.1016/j.foodchem.2010.03.129
. [all data]
Ferreira, Juan, et al., 2009
Ferreira, V.; Juan, F.S.; Escudero, A.; Cullere, L.; Fernandez-Zurbano, P.; Saenz-Navajas, M.P.; Cacho, J.,
Modeling quality of premium Spanish red wines from gas chromatography-olfactometry data,
J. Agr. Food. Chem., 2009, 57, 16, 7490-7498, https://doi.org/10.1021/jf9006483
. [all data]
Rochat, Egger, et al., 2009
Rochat, S.; Egger, J.; Chaintreau, A.,
Strategy for the identification of key odorants: application to shrimp aroma,
J. Chromatogr. A, 2009, 1216, 36, 6424-6432, https://doi.org/10.1016/j.chroma.2009.07.014
. [all data]
Soria, Martinez-Castro, et al., 2009
Soria, A.C.; Martinez-Castro, I.; Sanz, J.,
Study of the precision in the purge-and-trap-gas-chromatography-mass-spectrometry analysis of volatile compounds in honey,
J. Chromatogr. A., 2009, 1216, 15, 3300-3304, https://doi.org/10.1016/j.chroma.2009.01.065
. [all data]
Soria, Martinez-Castro, et al., 2008
Soria, A.C.; Martinez-Castro, I.; Sanz, J.,
Some aspects of dynamic headspace analysis of volatile components in honey,
Foog Res. International, 2008, 41, 8, 838-848, https://doi.org/10.1016/j.foodres.2008.07.010
. [all data]
Berard, Bianchi, et al., 2007
Berard, J.; Bianchi, F.; Careri, M.; Chatel, A.; Mangia, A.; Musci, M.,
Characterization of the volatile fraction and of free fatty acids of Fontina Valle d'Aosta, a protected designation of origin Italian cheese,
Food Chem., 2007, 105, 1, 293-300, https://doi.org/10.1016/j.foodchem.2006.11.041
. [all data]
Gonzalez-Rios, Suarez-Quiroz, et al., 2007
Gonzalez-Rios, O.; Suarez-Quiroz, M.L.; Boulanger, R.; Barel, M.; Guyot, B.; Guiraud, J.-P.; Schorr-Galindo, S.,
Impact of ecological post-harvest processing of coffee aroma: II Roasted coffee.,
J. Food Composition Analysis, 2007, 20, 3-4, 297-307, https://doi.org/10.1016/j.jfca.2006.12.004
. [all data]
Viegas and Bassoli, 2007
Viegas, M.C.; Bassoli, D.G.,
Utilizacao do indice de retencao linear para caracterizacao de compostos volateis em cafe soluvel utilizando GC-MS e coluna HP-Innowax,
Quim. Nova, 2007, 30, 8, 2031-2034, https://doi.org/10.1590/S0100-40422007000800040
. [all data]
Kourkoutas, Bosnea, et al., 2006
Kourkoutas, Y.; Bosnea, L.; Taboukos, S.; Baras, C.; Lambrou, D.; Kanellaki, M.,
Probiotic Cheese Production Using Lactobacillus casei Cells Immobilized on Fruit Pieces,
J. Dairy Sci., 2006, 89, 5, 1439-1451, https://doi.org/10.3168/jds.S0022-0302(06)72212-3
. [all data]
Antoniotti, Alezra, et al., 2004
Antoniotti, S.; Alezra, N.; Fernandez, X.; Duñach, E.,
Catalytic epoxide oxidation: a novel access to flavouring and odorant α-diketones,
Flavour Fragr. J., 2004, 19, 5, 373-381, https://doi.org/10.1002/ffj.1371
. [all data]
Didzbalis, Ritter, et al., 2004
Didzbalis, J.; Ritter, K.A.; Trail, A.C.; Plog, F.J.,
Identification of fruity/fermented odorants in high-temperature-cured roasted peanuts,
J. Agric. Food Chem., 2004, 52, 15, 4828-4833, https://doi.org/10.1021/jf0355250
. [all data]
Kim. J.H., Ahn, et al., 2004
Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W.,
Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce,
Radiation Phys. Chem., 2004, 69, 2, 179-187, https://doi.org/10.1016/S0969-806X(03)00400-6
. [all data]
le Pape, Grua-Priol, et al., 2004
le Pape, M.-A.; Grua-Priol, J.; Prost, C.; Demaimay, M.,
Optimization of dynamic headspace extraction of the edible red algae Palmaria palmata and identification of the volatile components,
J. Agric. Food Chem., 2004, 52, 3, 550-556, https://doi.org/10.1021/jf030478x
. [all data]
Vinogradov, 2004
Vinogradov, B.A.,
Production, composition, properties and application of essential oils, 2004, retrieved from http://viness.narod.ru. [all data]
Muresan, Eillebrecht, et al., 2000
Muresan, S.; Eillebrecht, M.A.J.L.; de Rijk, T.C.; de Jonge, H.G.; Leguijt, T.; Nijhuis, H.H.,
Aroma profile development of intermediate chocolate products. I. Volatile constituents of block-milk,
Food Chem., 2000, 68, 2, 167-174, https://doi.org/10.1016/S0308-8146(99)00171-5
. [all data]
Piveteau, le Guen, et al., 2000
Piveteau, F.; le Guen, S.; Gandemer, G.; Baud, J.-P.; Demaimay, M.,
Aroma of fresh oysters Crassostrea gigas: composition and aroma notes,
J. Agric. Food Chem., 2000, 48, 10, 4851-4857, https://doi.org/10.1021/jf991394k
. [all data]
Zehentbauer and Grosch, 1998
Zehentbauer, G.; Grosch, W.,
Crust aroma of baguettes. I. Key odorants of baguettes prepared in two different ways,
J. Cereal Science, 1998, 28, 1, 81-92, https://doi.org/10.1006/jcrs.1998.0184
. [all data]
Chang, Seitz, et al., 1995
Chang, C.-Y.; Seitz, L.M.; Chambers, E., IV,
Volatile Flavor Components of Breads Made from Hard Red Winter Wheat and Hard White Winter Wheat,
Cereal Chem., 1995, 72, 3, 237-242. [all data]
Luning, de Rijk, et al., 1994
Luning, P.A.; de Rijk, T.; Wichers, H.J.; Roozen, J.P.,
Gas chromatography, mass spectrometry, and sniffing port analyses of volatile compounds of fresh bell peppers (Capsicum annuum) at different ripening stages,
J. Agric. Food Chem., 1994, 42, 4, 977-983, https://doi.org/10.1021/jf00040a027
. [all data]
Milo and Grosch, 1993
Milo, C.; Grosch, W.,
Changes in the odorants of boiled trout (Salmo fario) as affected by the storage of the raw material,
J. Agric. Food Chem., 1993, 41, 11, 2076-2081, https://doi.org/10.1021/jf00035a048
. [all data]
Blank, Sen, et al., 1992
Blank, I.; Sen, A.; Grosch, W.,
Potent odorants of the roasted powder and brew of Arabica coffee,
Z. Lebensm. Unters Forsch., 1992, 195, 3, 239-245, https://doi.org/10.1007/BF01202802
. [all data]
Ramsey and Flanagan, 1982
Ramsey, J.D.; Flanagan, R.J.,
Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse,
J. Chromatogr., 1982, 240, 2, 423-444, https://doi.org/10.1016/S0021-9673(00)99622-5
. [all data]
Notes
Go To: Top, Normal alkane RI, polar column, custom temperature program, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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